1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea

C13H13F3N4O3S — CID 52501992

IUPAC1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)Nc1nncs1
InChIInChI=1S/C13H13F3N4O3S/c14-13(15,16)8-1-3-10(4-2-8)23-6-9(21)5-17-11(22)19-12-20-18-7-24-12/h1-4,7,9,21H,5-6H2,(H2,17,19,20,22)/t9-/m1/s1
InChIKeyIBJRRLFWLSZODM-SECBINFHSA-N
MW362.33 g/mol
LogP2.12
Rot. Bonds6

About 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 52501992) has the molecular formula C13H13F3N4O3S and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID52501992
Molecular FormulaC13H13F3N4O3S
Molecular Weight362.33 g/mol
Exact Mass362.07
IUPAC Name1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)Nc1nncs1
InChIInChI=1S/C13H13F3N4O3S/c14-13(15,16)8-1-3-10(4-2-8)23-6-9(21)5-17-11(22)19-12-20-18-7-24-12/h1-4,7,9,21H,5-6H2,(H2,17,19,20,22)/t9-/m1/s1
InChIKeyIBJRRLFWLSZODM-SECBINFHSA-N
XLogP2.12
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]thiophene-2-carboxamide
CID 94678499
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-cyclopropyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]urea
CID 110904584
1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51084625
1-[(2R)-2-hydroxy-4-methylpentyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95977557
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]cyclopentanecarboxamide
CID 94678482
2-hydroxy-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]benzamide
CID 60583885
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
CID 119751739
2-(4-aminophenyl)-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 119751737
2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-phenylpropanamide;hydrochloride
CID 120590377
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
1-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 111466530

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 52501992) is 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)Nc1nncs1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is IBJRRLFWLSZODM-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N4O3S/c14-13(15,16)8-1-3-10(4-2-8)23-6-9(21)5-17-11(22)19-12-20-18-7-24-12/h1-4,7,9,21H,5-6H2,(H2,17,19,20,22)/t9-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 362.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 52501992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).